(6S)-6-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol

• ChemBase ID: 125505
• Molecular Formular: C16H25NO
• Molecular Mass: 247.3758
• Monoisotopic Mass: 247.19361443
• SMILES: Oc1cccc2c1CC[C@H](N(CCC)CCC)C2
• Canonical SMILES: CCCN([C@H]1CCc2c(C1)cccc2O)CCC
• InChI: InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-8-9-15-13(12-14)6-5-7-16(15)18/h5-7,14,18H,3-4,8-12H2,1-2H3/t14-/m0/s1
• InChIKey: MDBWEQVKJDMEMK-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-6-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol
• IUPAC Systematic name: 6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol
• IUPAC Traditional name: 5-OH-dpat
• Synonyms: 5-OH-DPAT

Database IDs

• CAS Number: 68593-96-4
• PubChem SID: 162219855
• PubChem CID: 11299620
• CHEMBL: 273273
• Chemspider ID: 9474597
• MeSH Name: 5-Hydroxy-2-N,N-dipropylaminotetralin
• Wikipedia Title: 5-OH-DPAT

CALCULATED PROPERTIES

• Acid pKa: 10.02626
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7107982
• LogD (pH = 7.4): 1.1429782
• Log P: 3.2731285
• Molar Refractivity: 77.4626 cm^3
• Polarizability: 30.019705 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.55
• pKa: 10.543
• pKb: 3.454